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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3707340
CHEMBL3707340
Compound Name TRIBROMOMETACRESOL
ChEMBL Synonyms TRIBROMOMETACRESOL
Max Phase 0
Trade Names
Molecular Formula C7H5Br3O

Additional synonyms for CHEMBL3707340 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1c(Br)cc(Br)c(O)c1Br
Standard InChI InChI=1S/C7H5Br3O/c1-3-4(8)2-5(9)7(11)6(3)10/h2,11H,1H3
Standard InChI Key QKHROXOPRBWBDD-UHFFFAOYSA-N

Sources

  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL3707340

Molecule Features

CHEMBL3707340 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov TRIBROMOMETACRESOL
The Cochrane Collaboration TRIBROMOMETACRESOL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL3707340. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.704
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.548
CHEMBL330 Glutamate (NMDA) receptor subunit zeta 1 Rattus norvegicus 0.499
CHEMBL242 Estrogen receptor beta Homo sapiens 0.495
CHEMBL1163101 Serine/threonine-protein kinase/endoribonuclease IRE1 Homo sapiens 0.493
CHEMBL1293267 G-protein coupled receptor 35 Homo sapiens 0.420
CHEMBL4234 Estradiol 17-beta-dehydrogenase 3 Homo sapiens 0.382
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.258
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.257
CHEMBL1860 Thyroid hormone receptor alpha Homo sapiens 0.252
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.210



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.869
CHEMBL1741221 Cysteine protease ATG4B Homo sapiens 0.777
CHEMBL1293267 G-protein coupled receptor 35 Homo sapiens 0.656
CHEMBL4869 Prion protein Homo sapiens 0.523
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.506
CHEMBL242 Estrogen receptor beta Homo sapiens 0.384
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.349
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.312
CHEMBL4506 NAD-dependent deacetylase sirtuin 1 Homo sapiens 0.279
CHEMBL1163101 Serine/threonine-protein kinase/endoribonuclease IRE1 Homo sapiens 0.276
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.275
CHEMBL6172 D-amino-acid oxidase Sus scrofa 0.245
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.234
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.215
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.210

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
344.8 341.7891 3.99 0 20.23 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 1 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.46 - 5.05 4.06 1 11 0.75

Structural Alerts

There are 3 structural alerts for CHEMBL3707340. To view alerts please click here.

Compound Cross References

ATC D - DERMATOLOGICALS
D01 - ANTIFUNGALS FOR DERMATOLOGICAL USE
D01A - ANTIFUNGALS FOR TOPICAL USE
D01AE - Other antifungals for topical use
D01AE03 - tribromometacresol

ChemSpider ChemSpider:QKHROXOPRBWBDD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3707340



ACToR 4619-74-3
ChEBI 135457
DrugCentral 3625
eMolecules 520818
EPA CompTox Dashboard DTXSID40196754
FDA SRS Q3Z845166M
IBM Patent System 510C30FF29B9FF3C1C38FC0A1E5B64B1
Mcule MCULE-1853546812
Nikkaji J55.425A
PubChem 20737
PubChem: Thomson Pharma 16785869
SureChEMBL SCHEMBL467297
ZINC ZINC000000404196

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/QKHROXOPRBWBDD-UHFFFAOYSA-N spacer
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